The role of Stone-Wales defects in the mechanical behavior of a zig-zag SWNT

Authors:

K. Talukdar, A.K. Mitra

Affilation:

National Institute Of Technology, IN

Pages:

454 - 457

Keywords:

Stone-Wales defect, carbon nanotube, mechanical properties

Abstract:

A (5,0) SWNT with aspect ratio of 10.87 is simulated considering two different potentials, viz. Brenner’s Bond Order potential and Tight Binding potential. At first the Young’s modulus, failure stress and the maximum strain value before failure for a pristine tube are calculated and then the same calculations are repeated after introducing 1 and 2 SW defects. The values are compared and the nature of plastic deformations and the failure patterns are analyzed. With both the potentials, the flow pattern in the plastic region and the breaking mode for 2 defects show marked differences with the corresponding values when only1 defect was introduced unlike the results obtained by previous authors. This behavior may be explained by considering the defect-defect correlation in the case of 2 defects. Young’s modulus values are comparable with the experimental observations of Krishnan et. al. Maximum strain values can be compared with the experimental results of Yu et. al. With the Bond Order potential, the reduction in tensile strength is about 30%, while it is 35% with the Tight Binding potential. We obtained 10% and 50% reduction of maximum sustainable strain values.Binding potentials respectively, whereas the reduction of the Young’s modulus values are 14% and 21.4%.